1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C19H17BrN2O5S — CID 6477302

IUPAC1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C19H17BrN2O5S/c1-24-15-8-12(9-16(25-2)17(15)26-3)18-21-22-19(27-18)28-10-14(23)11-4-6-13(20)7-5-11/h4-9H,10H2,1-3H3
InChIKeySKLOLKUMVZDDAD-UHFFFAOYSA-N
MW465.33 g/mol
LogP4.50
Rot. Bonds8

About 1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 6477302) has the molecular formula C19H17BrN2O5S and a molecular weight of 465.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID6477302
Molecular FormulaC19H17BrN2O5S
Molecular Weight465.33 g/mol
Exact Mass464.00
IUPAC Name1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C19H17BrN2O5S/c1-24-15-8-12(9-16(25-2)17(15)26-3)18-21-22-19(27-18)28-10-14(23)11-4-6-13(20)7-5-11/h4-9H,10H2,1-3H3
InChIKeySKLOLKUMVZDDAD-UHFFFAOYSA-N
XLogP4.50
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049
1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one
CID 2454613
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 16536546
1-(3-bromo-4-methoxyphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 30134136
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 1164106
1-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277473
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 1172988
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
N-[(4-methoxyphenyl)methyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536681
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 3585457
N-[(2R)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857408
N-[(2S)-butan-2-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7857409

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 6477302) is 1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1cc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc(OC)c1OC.
What is the InChIKey of 1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is SKLOLKUMVZDDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O5S/c1-24-15-8-12(9-16(25-2)17(15)26-3)18-21-22-19(27-18)28-10-14(23)11-4-6-13(20)7-5-11/h4-9H,10H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 465.33 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 6477302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).